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SPEQTRO
# autonomous spectroscopy reasoning agent
— Verify proposed structures against observed NMR / IR / MS
— Predict ¹H, ¹³C, IR, and MS/MS spectra from SMILES
— Attach a spectrum file (.jdx, .csv, .txt) using the paperclip
— Ask in plain English. SPEQTRO handles the rest.
↳
↳
✕
✓
Verify
Confirm your proposed structure.
Product SMILES or CAS number
¹H peaks (ppm, comma-separated)
— optional
¹³C peaks (ppm, comma-separated)
— optional
Solvent
CDCl3
DMSO-d6
D2O
CD3OD
CD3CN
C6D6
Starting material SMILES (optional)
✕
Attach spectral file
%
confidence
Peak MAD
Purity estimate
Compound
MS file
Predict
Simulate spectra from structure.
SMILES
Shift (ppm)
Range
H count
Environment
Shift (ppm)
Range
Environment
Band (cm⁻¹)
Intensity
Assignment
m/z
Neutral loss
Fragment
Doctor
Installation diagnostics.
Anthropic API key
Model
Tools
SPEQTRO v0.1.1
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Your analysis record.
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Date
Mode
Query / SMILES
Compound
Confidence
Verdict
Duration
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